(1S,3R,5R,8R,10R,13S)-1,5,10-trimethyl-14-prop-1-en-2-yl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-ene

C20H30O2 — CID 164613726

IUPAC(1S,3R,5R,8R,10R,13S)-1,5,10-trimethyl-14-prop-1-en-2-yl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-ene
SMILESC=C(C)C1=CC[C@@]2(C)C[C@H]3O[C@]3(C)CC[C@H]3O[C@]3(C)CC[C@H]12
InChIInChI=1S/C20H30O2/c1-13(2)14-6-9-18(3)12-17-20(5,22-17)11-8-16-19(4,21-16)10-7-15(14)18/h6,15-17H,1,7-12H2,2-5H3/t15-,16-,17-,18+,19-,20-/m1/s1
InChIKeyYMLXMTHJCDTXAS-IGOIZDSHSA-N
MW302.46 g/mol
LogP4.79
Rot. Bonds1

About (1S,3R,5R,8R,10R,13S)-1,5,10-trimethyl-14-prop-1-en-2-yl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-ene

(1S,3R,5R,8R,10R,13S)-1,5,10-trimethyl-14-prop-1-en-2-yl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-ene (PubChem CID 164613726) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1S,3R,5R,8R,10R,13S)-1,5,10-trimethyl-14-prop-1-en-2-yl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-ene.

Molecular Properties

Compound Name(1S,3R,5R,8R,10R,13S)-1,5,10-trimethyl-14-prop-1-en-2-yl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-ene
PubChem CID164613726
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1S,3R,5R,8R,10R,13S)-1,5,10-trimethyl-14-prop-1-en-2-yl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-ene
SMILESC=C(C)C1=CC[C@@]2(C)C[C@H]3O[C@]3(C)CC[C@H]3O[C@]3(C)CC[C@H]12
InChIInChI=1S/C20H30O2/c1-13(2)14-6-9-18(3)12-17-20(5,22-17)11-8-16-19(4,21-16)10-7-15(14)18/h6,15-17H,1,7-12H2,2-5H3/t15-,16-,17-,18+,19-,20-/m1/s1
InChIKeyYMLXMTHJCDTXAS-IGOIZDSHSA-N
XLogP4.79
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,3R,5R,8R,10R,13S)-1,5,10-trimethyl-14-prop-1-en-2-yl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,8R,10R,13S)-1,5,10-trimethyl-14-prop-1-en-2-yl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-ene?
The IUPAC name of (1S,3R,5R,8R,10R,13S)-1,5,10-trimethyl-14-prop-1-en-2-yl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-ene (CID 164613726) is (1S,3R,5R,8R,10R,13S)-1,5,10-trimethyl-14-prop-1-en-2-yl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-ene.
What is the SMILES notation for (1S,3R,5R,8R,10R,13S)-1,5,10-trimethyl-14-prop-1-en-2-yl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-ene?
The canonical SMILES for (1S,3R,5R,8R,10R,13S)-1,5,10-trimethyl-14-prop-1-en-2-yl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-ene is C=C(C)C1=CC[C@@]2(C)C[C@H]3O[C@]3(C)CC[C@H]3O[C@]3(C)CC[C@H]12.
What is the InChIKey of (1S,3R,5R,8R,10R,13S)-1,5,10-trimethyl-14-prop-1-en-2-yl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-ene?
The InChIKey is YMLXMTHJCDTXAS-IGOIZDSHSA-N. The full InChI is InChI=1S/C20H30O2/c1-13(2)14-6-9-18(3)12-17-20(5,22-17)11-8-16-19(4,21-16)10-7-15(14)18/h6,15-17H,1,7-12H2,2-5H3/t15-,16-,17-,18+,19-,20-/m1/s1.
What are the key properties of (1S,3R,5R,8R,10R,13S)-1,5,10-trimethyl-14-prop-1-en-2-yl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-ene?
(1S,3R,5R,8R,10R,13S)-1,5,10-trimethyl-14-prop-1-en-2-yl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-ene has a molecular weight of 302.46 g/mol, XLogP of 4.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,8R,10R,13S)-1,5,10-trimethyl-14-prop-1-en-2-yl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-ene is sourced from PubChem (CID 164613726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).